Blastmycin

HCID 10652

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Basic information

CAS: 522-70-3
Standard SMILES: CCCC[C@H]1C(=O)OC(C)C(NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@H]1OC(=O)CC(C)C
InChIKey: PVEVXUMVNWSNIG-PVWHJNASSA-N
Molecular formula: C26H36N2O9
Average molar mass: 520.6 g/mol
Monoisotopic mass: 520.24208073

Overview

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Names & identifiers

Preferred name: Blastmycin
IUPAC: [(6S,7S,8R)-8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate

Names & synonyms

BlastmycinBlastomycin [NF]EINECS 208-335-6NSC 58239UNII-7JMI3P2Y5R(2R-(2R*,3S*,6S*,7R*,8R*))-8-Butyl-3-(3-formamidosalicylamido)-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl isovalerateButanoic acid, 3-methyl-, 8-butyl-3-((3-(formylamino)-2-hydroxybenzoyl)amino)-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl ester, (2R-(2R*,3S*,6S*,7R*,8R*))-Butanoic acid, 2(or 3)-methyl-, 3-((3-(formylamino)-2-hydroxybenzoyl)amino)-8-butyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl ester, (2R,3S,6S,7R,8R)-Isovaleric acid, N-ester with N-(7-butyl-8-hydroxy-4,9-dimethyl-2,6-dioxo-1,5-dioxonan-3-yl)-3-formamidosalicylamide, stereoisomer

Database identifiers

CAS: 522-70-3
PubChem CID: 10652

Properties

Computed structural properties

XLogP: 4.2
Topological polar surface area: 157 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 9
Rotatable bonds: 10
Heavy atoms: 37
Formal charge: 0
Complexity: 818

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